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Identification
NameN-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide
Accession NumberDB07811
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 347.4103
Monoisotopic: 347.163376931
Chemical FormulaC21H21N3O2
InChI KeyUBVTVSINEVHYSY-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)
IUPAC Name
N-cyclopropyl-4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILES
CC1=NN=C(O1)C1=CC=C(C(C)=C1)C1=CC(=CC=C1C)C(=O)NC1CC1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBiphenyls and Derivatives
Direct parentBiphenyls and Derivatives
Alternative parentsBenzamides; Benzoyl Derivatives; Toluenes; Oxadiazoles; Secondary Carboxylic Acid Amides; Carboxylic Acids; Enolates; Polyamines
Substituentsbenzamide; benzoyl; toluene; azole; oxadiazole; secondary carboxylic acid amide; carboxamide group; carboxylic acid; carboxylic acid derivative; polyamine; enolate; amine; organonitrogen compound
Classification descriptionThis compound belongs to the biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9638
Caco-2 permeable + 0.5692
P-glycoprotein substrate Non-substrate 0.7679
P-glycoprotein inhibitor I Non-inhibitor 0.6552
P-glycoprotein inhibitor II Non-inhibitor 0.8323
Renal organic cation transporter Non-inhibitor 0.8907
CYP450 2C9 substrate Non-substrate 0.7451
CYP450 2D6 substrate Non-substrate 0.8361
CYP450 3A4 substrate Substrate 0.6015
CYP450 1A2 substrate Non-inhibitor 0.5423
CYP450 2C9 substrate Inhibitor 0.6841
CYP450 2D6 substrate Non-inhibitor 0.9092
CYP450 2C19 substrate Inhibitor 0.7942
CYP450 3A4 substrate Inhibitor 0.8253
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.85
Ames test Non AMES toxic 0.762
Carcinogenicity Non-carcinogens 0.746
Biodegradation Not ready biodegradable 0.9793
Rat acute toxicity 2.3554 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9921
hERG inhibition (predictor II) Non-inhibitor 0.8063
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0333ALOGPS
logP3.81ALOGPS
logP3.32ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)15.4ChemAxon
pKa (Strongest Basic)-0.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.02 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity112.93 m3·mol-1ChemAxon
Polarizability39.53 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound10089048
PubChem Substance99444282
ChemSpider8264585
HETG6A
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Mitogen-activated protein kinase 14

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 14 Q16539 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on September 15, 2010 15:26 / Updated on September 16, 2013 18:07